Related papers: Effects of bulk and interfacial anharmonicity on t…
Plasmonic excitations behave fundamentally different in layered materials in comparison to bulk systems. They form gapless modes, which in turn couple at low energies to the electrons. Thereby they can strongly influence superconducting…
During the fabrication of heterogeneous structures inside chips, impurities and defects are inevitably introduced. However, the mechanism by which defects affect interfacial heat transport remains unclear. In this work, a microscale thermal…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
A double-stranded system, modeled by a Frenkel-Kontorova lattice, is studied through nonequilibrium molecular dynamics simulations. We have investigated the thermal conductance influenced by the intra-chain interaction as well as by the…
The anomalous Hall effect in a multiband tight-binding model is numerically studied taking into account both elastic scattering by disorder and inelastic scattering by the electron-phonon interaction. The Hall conductivity is obtained as a…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…
Understanding phonon transport across heterojunctions is important to achieve a wide range of thermal transport properties. Using the McKelvey-Shockley flux method with first-principles modeling, we theoretically investigate the phonon…
We propose an ensemble theory for the non-equilibrium statistics to study the thermal transport in anharmonic crystals. In the theory, lattice vibrations of the crystals are quantized by local Bosons(LBs), instead of Phonons as usually used…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
Overheating is a critical bottleneck limiting the performance and reliability of next-generation high-power and high-frequency electronics. Interfacial thermal resistance constitutes a significant portion of the total thermal resistance. In…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
We study the statistical properties of charge and energy transport in electron conducting junctions with electron-phonon interactions, specifically, the thermoelectric efficiency and its fluctuations. The system comprises donor and acceptor…
All phonons in a single crystal of NaBr were measured by inelastic neutron scattering at temperatures of 10, 300 and 700 K. Even at 300 K the phonons, especially the longitudinal-optical (LO) phonons, showed large shifts in frequencies, and…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…